2,3,4a,5,6,7,8,8a-octahydro-1H-cinnolin-4-one

C8H14N2O — CID 130136554

IUPAC2,3,4a,5,6,7,8,8a-octahydro-1H-cinnolin-4-one
SMILESO=C1CNNC2CCCCC12
InChIInChI=1S/C8H14N2O/c11-8-5-9-10-7-4-2-1-3-6(7)8/h6-7,9-10H,1-5H2
InChIKeyLRYZHMUZAMVNPT-UHFFFAOYSA-N
MW154.21 g/mol
LogP0.22
Rot. Bonds

About 2,3,4a,5,6,7,8,8a-octahydro-1H-cinnolin-4-one

2,3,4a,5,6,7,8,8a-octahydro-1H-cinnolin-4-one (PubChem CID 130136554) has the molecular formula C8H14N2O and a molecular weight of 154.21 g/mol. Its IUPAC name is 2,3,4a,5,6,7,8,8a-octahydro-1H-cinnolin-4-one.

Molecular Properties

Compound Name2,3,4a,5,6,7,8,8a-octahydro-1H-cinnolin-4-one
PubChem CID130136554
Molecular FormulaC8H14N2O
Molecular Weight154.21 g/mol
Exact Mass154.11
IUPAC Name2,3,4a,5,6,7,8,8a-octahydro-1H-cinnolin-4-one
SMILESO=C1CNNC2CCCCC12
InChIInChI=1S/C8H14N2O/c11-8-5-9-10-7-4-2-1-3-6(7)8/h6-7,9-10H,1-5H2
InChIKeyLRYZHMUZAMVNPT-UHFFFAOYSA-N
XLogP0.22
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2,3,4a,5,6,7,8,8a-octahydro-1H-cinnolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,4R,9R,12R,17R,20R)-2,10,18-triazatetracyclo[18.4.0.04,9.012,17]tetracosane-3,11,19-trione
CID 11646502
(2R,4aR,8aS)-2-methyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one
CID 7074849
(12R)-13-azabicyclo[10.2.0]tetradecan-14-one
CID 58388573
(2R)-2-[(2S)-pyrrolidin-2-yl]cyclopentan-1-one
CID 97048991
(4aR,8aS)-2,3,4,4a,6,7,8,8a-octahydro-1H-quinolin-5-one
CID 70494313
(4S)-4-[(1S)-2-oxocyclooctyl]azetidin-2-one
CID 10932352
(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydronaphthalene-1,4-dione
CID 13235573
(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydronaphthalene-1,4-dione
CID 13235574
2,3,3a,5,5a,6,7,8,9,9a-decahydro-1H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one
CID 131638016
6-azabicyclo[3.2.0]heptan-7-one
CID 549320
(4S)-4-[(1R)-2-oxocyclopentyl]azetidin-2-one
CID 93233730
(4R)-4-[(1S)-2-oxocyclopentyl]azetidin-2-one
CID 93233733

Frequently Asked Questions

What is the IUPAC name of 2,3,4a,5,6,7,8,8a-octahydro-1H-cinnolin-4-one?
The IUPAC name of 2,3,4a,5,6,7,8,8a-octahydro-1H-cinnolin-4-one (CID 130136554) is 2,3,4a,5,6,7,8,8a-octahydro-1H-cinnolin-4-one.
What is the SMILES notation for 2,3,4a,5,6,7,8,8a-octahydro-1H-cinnolin-4-one?
The canonical SMILES for 2,3,4a,5,6,7,8,8a-octahydro-1H-cinnolin-4-one is O=C1CNNC2CCCCC12.
What is the InChIKey of 2,3,4a,5,6,7,8,8a-octahydro-1H-cinnolin-4-one?
The InChIKey is LRYZHMUZAMVNPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O/c11-8-5-9-10-7-4-2-1-3-6(7)8/h6-7,9-10H,1-5H2.
What are the key properties of 2,3,4a,5,6,7,8,8a-octahydro-1H-cinnolin-4-one?
2,3,4a,5,6,7,8,8a-octahydro-1H-cinnolin-4-one has a molecular weight of 154.21 g/mol, XLogP of 0.22, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4a,5,6,7,8,8a-octahydro-1H-cinnolin-4-one is sourced from PubChem (CID 130136554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).